(3-benzylimidazol-4-yl) prop-2-enoate

C13H12N2O2 — CID 174275892

IUPAC(3-benzylimidazol-4-yl) prop-2-enoate
SMILESC=CC(=O)Oc1cncn1Cc1ccccc1
InChIInChI=1S/C13H12N2O2/c1-2-13(16)17-12-8-14-10-15(12)9-11-6-4-3-5-7-11/h2-8,10H,1,9H2
InChIKeyNMZCLDMIJZLMIH-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.02
Rot. Bonds4

About (3-benzylimidazol-4-yl) prop-2-enoate

(3-benzylimidazol-4-yl) prop-2-enoate (PubChem CID 174275892) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (3-benzylimidazol-4-yl) prop-2-enoate.

Molecular Properties

Compound Name(3-benzylimidazol-4-yl) prop-2-enoate
PubChem CID174275892
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(3-benzylimidazol-4-yl) prop-2-enoate
SMILESC=CC(=O)Oc1cncn1Cc1ccccc1
InChIInChI=1S/C13H12N2O2/c1-2-13(16)17-12-8-14-10-15(12)9-11-6-4-3-5-7-11/h2-8,10H,1,9H2
InChIKeyNMZCLDMIJZLMIH-UHFFFAOYSA-N
XLogP2.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzyl-1H-imidazole-2-carboxylate
CID 39869052
ethyl (E)-3-[4-(imidazol-1-ylmethyl)phenyl]acrylate
CID 10198998
[1-[(2-Fluorophenyl)methyl]imidazol-4-yl] methyl carbonate
CID 17883653
[1-[(2,6-Difluorophenyl)methyl]imidazol-4-yl] methyl carbonate
CID 17883657
[1-[(3,4-Difluorophenyl)methyl]imidazol-4-yl] methyl carbonate
CID 17883660
[3-(2-Fluorophenyl)imidazol-4-yl] prop-2-enoate
CID 69816114
[3-[(4-Cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate
CID 70039945
[3-[(2,3-Difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate
CID 70440444
[3-[(2,6-Difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate
CID 70441305
[2-Fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate
CID 135357025
[3-(5-fluoro-2,3-dihydro-1H-inden-1-yl)imidazol-4-yl] acetate
CID 174584643
[3-[[4-(Trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate
CID 174784806

Frequently Asked Questions

What is the IUPAC name of (3-benzylimidazol-4-yl) prop-2-enoate?
The IUPAC name of (3-benzylimidazol-4-yl) prop-2-enoate (CID 174275892) is (3-benzylimidazol-4-yl) prop-2-enoate.
What is the SMILES notation for (3-benzylimidazol-4-yl) prop-2-enoate?
The canonical SMILES for (3-benzylimidazol-4-yl) prop-2-enoate is C=CC(=O)Oc1cncn1Cc1ccccc1.
What is the InChIKey of (3-benzylimidazol-4-yl) prop-2-enoate?
The InChIKey is NMZCLDMIJZLMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-13(16)17-12-8-14-10-15(12)9-11-6-4-3-5-7-11/h2-8,10H,1,9H2.
What are the key properties of (3-benzylimidazol-4-yl) prop-2-enoate?
(3-benzylimidazol-4-yl) prop-2-enoate has a molecular weight of 228.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylimidazol-4-yl) prop-2-enoate is sourced from PubChem (CID 174275892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).